Title:
METHOD AND DEVICE FOR CONSTRUCTING KNOWLEDGE BASE, RECORDING MEDIUM WITH PROGRAM FOR CONSTRUCTING KNOWLEDGE BASE RECORDED THEREON, AND MEDIUM FOR RECORDING DATA
Document Type and Number:
Japanese Patent JP3725767
Kind Code:
B2
Abstract:
PROBLEM TO BE SOLVED: To construct a knowledge base suitable for structure estimation of an organic compound and the like using a 2D-NMR spectrum.
SOLUTION: A moiety where one or more of carbon atoms bonded with a proton lie is grasped as an integrated indivisible moiety in fractional structure in structure of an organic compound, and a non-main fraction neihboring to one main fraction as the center is made to be served as one fractional structure. The fractional structure is extracted from a compound database 2 accumulated with structural information and 1H-NMR-spectral information as to each of a large number of organic compounds by a fractional structure extracting means 12, a modification bond table described with structural information in every fractional structure and two-dimensional proton NMR information is generated by a modification bond table generating means 13, and a registration updating means 14 stores it into the knowledge base 3.
Inventors:
Hideyuki Masui
Hong Jiang
Hong Jiang
Application Number:
JP2000239780A
Publication Date:
December 14, 2005
Filing Date:
August 08, 2000
Export Citation:
Assignee:
Sumitomo Chemical Co., Ltd.
International Classes:
G01R33/32; C07B61/00; G01N24/00; G01N24/08; G06F17/30; (IPC1-7): G01R33/32; C07B61/00; G01N24/00; G01N24/08; G06F17/30
Domestic Patent References:
| JP10175884A | ||||
| JP10319105A | ||||
| JP2001288121A |
Other References:
増井秀行,1H-NMR,H-H COSY スペクトル予測システム "SimCOSY",日本化学会誌,2000年 7月,No.7,pp.485-493
増井秀行,1H-NMRのための部分構造の表記方法-HYPER Code-,日本化学会誌,1999年12月,No.12,pp.819-825
増井秀行,1H-NMRのための部分構造の表記方法-HYPER Code-,日本化学会誌,1999年12月,No.12,pp.819-825
Attorney, Agent or Firm:
Sakai Hiromi